PC-Compounds ::= {
{
id {
id cid 49706656
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
element {
br,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
26,
16,
13,
14,
39,
12,
16,
40,
13,
15,
8,
9,
12,
27,
10,
11,
13,
28,
10,
29,
30,
11,
31,
32,
33,
34,
35,
36,
37,
38,
15,
17,
18,
19,
20,
41,
21,
42,
22,
23,
21,
43,
44,
24,
45,
25,
46,
26,
47,
26,
48
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 127619, 10, -4 },
{ 112619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 46783, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 107619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 112619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 122619, 10, -4 },
{ 107619, 10, -4 },
{ 127619, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 85719, 10, -4 },
{ 59519, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 48709, 10, -4 },
{ 94519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 125719, 10, -4 },
{ 101419, 10, -4 },
{ 133819, 10, -4 },
{ 109519, 10, -4 }
},
y {
{ -28621, 10, -4 },
{ 1468, 10, -3 },
{ 22728, 10, -4 },
{ 602, 10, -3 },
{ 6633, 10, -4 },
{ 1468, 10, -3 },
{ 1468, 10, -3 },
{ 23341, 10, -4 },
{ 602, 10, -3 },
{ 23341, 10, -4 },
{ 602, 10, -3 },
{ 1468, 10, -3 },
{ 1468, 10, -3 },
{ 1968, 10, -3 },
{ 968, 10, -3 },
{ 602, 10, -3 },
{ 2468, 10, -3 },
{ 468, 10, -3 },
{ -264, 10, -3 },
{ 1968, 10, -3 },
{ 968, 10, -3 },
{ -264, 10, -3 },
{ -113, 10, -2 },
{ -113, 10, -2 },
{ -19961, 10, -4 },
{ -19961, 10, -4 },
{ 2005, 10, -3 },
{ 2005, 10, -3 },
{ 25461, 10, -4 },
{ 29446, 10, -4 },
{ -86, 10, -4 },
{ 39, 10, -2 },
{ 29446, 10, -4 },
{ 25461, 10, -4 },
{ 39, 10, -2 },
{ -86, 10, -4 },
{ 16801, 10, -4 },
{ 20786, 10, -4 },
{ 28621, 10, -4 },
{ 651, 10, -4 },
{ 3088, 10, -3 },
{ -152, 10, -3 },
{ 2278, 10, -3 },
{ 658, 10, -3 },
{ 2729, 10, -4 },
{ -113, 10, -2 },
{ -113, 10, -2 },
{ -2533, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
14,
14,
15,
17,
18,
19,
19,
20,
22,
23,
24,
25
},
aid2 {
13,
14,
13,
15,
15,
17,
18,
20,
21,
22,
23,
21,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 472, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B20000010000000000000000000000001600000003060
C000000000005801F400001E0050000001AD08C19F0431D0B6C99000A8032772740082802DA512
A40999A13874F88868B2C09D91942108689602C8CBB71888008E02000000000000208400000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-4-bromo-ben
zamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-4-bromobenz
amide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methy
l]-4-bromobenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-4-bromobenz
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-4-bromanyl-
benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-4-bromo-ben
zamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22BrN3O/c22-17-11-9-16(10-12-17)21(26)23-13-1
4-5-7-15(8-6-14)20-24-18-3-1-2-4-19(18)25-20/h1-4,9-12,14-15H,5-8,13H2,(H,23,2
6)(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UBTLYHPYDRUWHD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.09462"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22BrN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CCC1CNC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CCC1CNC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 578, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.09462"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}